2-methyl-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 760176
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1nc2c(n1CC(C)C)cccc2)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)11-22-16-7-5-4-6-15(16)20-17(22)12-21-9-8-18(23)19-10-14(21)3/h4-7,13-14H,8-12H2,1-3H3,(H,19,23)
• InChIKey: XMQHEBKVIRRNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.757285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53571844
• LogD (pH = 7.4): 1.9491721
• Log P: 2.1188262
• 摩尔折射率: 91.4318 cm^3
• 极化性: 36.842567 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4